Rdkit

This skill provides comprehensive documentation and guidance for using datamol, a Python library that simplifies molecular cheminformatics tasks. It covers SMILES parsing, molecular descriptors, fingerprints, clustering, 3D conformer generation, visualization, and chemical reactions with sensible defaults built on top of RDKit.

RDKit is a comprehensive cheminformatics skill that guides users through molecular analysis tasks including reading/writing chemical structures (SMILES, SDF), calculating molecular descriptors (LogP, TPSA, molecular weight), generating fingerprints for similarity searching, and performing substructure matching. It includes ready-to-use Python scripts for drug-likeness screening, similarity searches, and functional group filtering.

Molfeat is a comprehensive guide for molecular featurization in machine learning. It provides documentation for converting chemical structures (SMILES strings) into numerical representations using 100+ featurizers including fingerprints (ECFP, MACCS), descriptors (RDKit, Mordred), and pretrained models (ChemBERTa, GIN). Ideal for QSAR modeling, virtual screening, and cheminformatics tasks.